3-[(3R,4S)-4-(dimethylamino)-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 482200
• 分子式: C17H24N4O5S
• 平均质量: 396.46126
• 单一同位素质量: 396.14674089
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C17H24N4O5S/c1-20(2)14-8-10-21(11-12(14)3-5-16(22)23)27(24,25)17-6-4-15(26-17)13-7-9-18-19-13/h4,6-7,9,12,14H,3,5,8,10-11H2,1-2H3,(H,18,19)(H,22,23)/t12-,14+/m1/s1
• InChIKey: DRKLUFNCOAUSTD-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0603876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.62081
• LogD (pH = 7.4): -2.6100042
• Log P: -2.609113
• 摩尔折射率: 99.0895 cm^3
• 极化性: 40.031204 Å^3
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.63
• LOG S: -4.7
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 6